4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

C18H16ClN3O5 — CID 22122910

IUPAC4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O
InChIInChI=1S/C18H16ClN3O5/c1-17(2)18(3,24)15(12-6-10(8-20)4-5-14(12)27-17)21-9-11(22(25)26)7-13(19)16(21)23/h4-7,9,15,24H,1-3H3
InChIKeyXCEVVYRDYKSIAO-UHFFFAOYSA-N
MW389.80 g/mol
LogP2.79
Rot. Bonds2

About 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile

4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (PubChem CID 22122910) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
PubChem CID22122910
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Name4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O
InChIInChI=1S/C18H16ClN3O5/c1-17(2)18(3,24)15(12-6-10(8-20)4-5-14(12)27-17)21-9-11(22(25)26)7-13(19)16(21)23/h4-7,9,15,24H,1-3H3
InChIKeyXCEVVYRDYKSIAO-UHFFFAOYSA-N
XLogP2.79
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile (CID 22122910) is 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(n2cc([N+](=O)[O-])cc(Cl)c2=O)C1(C)O.
What is the InChIKey of 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
The InChIKey is XCEVVYRDYKSIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-17(2)18(3,24)15(12-6-10(8-20)4-5-14(12)27-17)21-9-11(22(25)26)7-13(19)16(21)23/h4-7,9,15,24H,1-3H3.
What are the key properties of 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile?
4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile has a molecular weight of 389.80 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-nitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).